Structure Database (LMSD)

Common Name
16Z-Insignoic acid A
Systematic Name
6-hydroxy-4-oxotetracosa-2E,16Z-dienoic acid
Synonyms
LM ID
LMFA01060243
Formula
Exact Mass
Calculate m/z
394.30831
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Endiandra (#128617)
Magnoliopsida (#3398)
Insignoic acids A - E, unusual α, β-unsaturated keto fatty acids isolated from the exocarp of Australian rainforest tree Endiandra insignis (Lauraceae).,
Fitoterapia, 2023
Pubmed ID: 38168569

String Representations

InChiKey (Click to copy)
DXRKVCQAINLCNW-JSSYWGFQSA-N
InChi (Click to copy)
InChI=1S/C24H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)21-23(26)19-20-24(27)28/h8-9,19-20,22,25H,2-7,10-18,21H2,1H3,(H,27,28)/b9-8-,20-19+
SMILES (Click to copy)
C(/C=C/C(=O)CC(O)CCCCCCCCC/C=C\CCCCCCC)(=O)O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 448.36
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.66
Molar Refractivity 116.99

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Created at
11th Jan 2024
Updated at
11th Jan 2024